N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H23NO3S — CID 114951705

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1csc2c1CCCC2
InChIInChI=1S/C16H23NO3S/c1-17(11-16(19)6-8-20-9-7-16)15(18)13-10-21-14-5-3-2-4-12(13)14/h10,19H,2-9,11H2,1H3
InChIKeyATZANYSPDLLPKF-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.24
Rot. Bonds3

About N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 114951705) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID114951705
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCN(CC1(O)CCOCC1)C(=O)c1csc2c1CCCC2
InChIInChI=1S/C16H23NO3S/c1-17(11-16(19)6-8-20-9-7-16)15(18)13-10-21-14-5-3-2-4-12(13)14/h10,19H,2-9,11H2,1H3
InChIKeyATZANYSPDLLPKF-UHFFFAOYSA-N
XLogP2.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114951362
N-(2-hydroxypropyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55060823
3,5-dihydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 105339952
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114949568
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,5-dimethylbenzamide
CID 114949584
2-chloro-5-hydroxy-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 106502232
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzamide
CID 114951274
N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
CID 114951412
5-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylfuran-2-carboxamide
CID 114949579
4-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,3-dimethylbenzamide
CID 114946885
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-carboxamide
CID 114948839
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzamide
CID 114946931

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 114951705) is N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CN(CC1(O)CCOCC1)C(=O)c1csc2c1CCCC2.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ATZANYSPDLLPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-17(11-16(19)6-8-20-9-7-16)15(18)13-10-21-14-5-3-2-4-12(13)14/h10,19H,2-9,11H2,1H3.
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 114951705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).